1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole

C20H22BFN2O2S — CID 113249598

IUPAC1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole
SMILESCC1(C)OB(c2cc(F)ccc2Cn2ccnc2-c2cccs2)OC1(C)C
InChIInChI=1S/C20H22BFN2O2S/c1-19(2)20(3,4)26-21(25-19)16-12-15(22)8-7-14(16)13-24-10-9-23-18(24)17-6-5-11-27-17/h5-12H,13H2,1-4H3
InChIKeyXOBKGJBASPOBNF-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.10
Rot. Bonds4

About 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole

1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole (PubChem CID 113249598) has the molecular formula C20H22BFN2O2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole.

Molecular Properties

Compound Name1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole
PubChem CID113249598
Molecular FormulaC20H22BFN2O2S
Molecular Weight384.29 g/mol
Exact Mass384.15
IUPAC Name1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole
SMILESCC1(C)OB(c2cc(F)ccc2Cn2ccnc2-c2cccs2)OC1(C)C
InChIInChI=1S/C20H22BFN2O2S/c1-19(2)20(3,4)26-21(25-19)16-12-15(22)8-7-14(16)13-24-10-9-23-18(24)17-6-5-11-27-17/h5-12H,13H2,1-4H3
InChIKeyXOBKGJBASPOBNF-UHFFFAOYSA-N
XLogP4.10
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 105409270
1-[(2-chloro-4-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 106869997
3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
CID 112646317
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621535
1-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917901
1-[(3-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 113353800
1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621533
5-methyl-3-[(2-thiophen-2-ylimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 115917888
1-(4-fluorophenyl)-2-(2-thiophen-2-ylimidazol-1-yl)ethanol
CID 109411319
1-[(2-chloro-6-fluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917911
3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
CID 63330992
5-methyl-4-[(2-thiophen-2-ylimidazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 80733692

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole?
The IUPAC name of 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole (CID 113249598) is 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole.
What is the SMILES notation for 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole?
The canonical SMILES for 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole is CC1(C)OB(c2cc(F)ccc2Cn2ccnc2-c2cccs2)OC1(C)C.
What is the InChIKey of 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole?
The InChIKey is XOBKGJBASPOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O2S/c1-19(2)20(3,4)26-21(25-19)16-12-15(22)8-7-14(16)13-24-10-9-23-18(24)17-6-5-11-27-17/h5-12H,13H2,1-4H3.
What are the key properties of 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole?
1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole has a molecular weight of 384.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole is sourced from PubChem (CID 113249598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).